N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide

C27H34N4O8S — CID 54394089

IUPACN-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC(CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4cccc[n+]4[O-])C[C@@H]3O)cc2c1
InChIInChI=1S/C27H34N4O8S/c1-17(2)13-21(29-27(34)24-15-18-14-19(38-3)9-10-23(18)39-24)26(33)28-20-7-6-11-30(16-22(20)32)40(36,37)25-8-4-5-12-31(25)35/h4-5,8-10,12,14-15,17,20-22,32H,6-7,11,13,16H2,1-3H3,(H,28,33)(H,29,34)/t20?,21?,22-/m0/s1
InChIKeyVIRZWLCOOQUMDY-HRTMPFAESA-N
MW574.66 g/mol
LogP1.55
Rot. Bonds9

About N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide

N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide (PubChem CID 54394089) has the molecular formula C27H34N4O8S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID54394089
Molecular FormulaC27H34N4O8S
Molecular Weight574.66 g/mol
Exact Mass574.21
IUPAC NameN-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC(CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4cccc[n+]4[O-])C[C@@H]3O)cc2c1
InChIInChI=1S/C27H34N4O8S/c1-17(2)13-21(29-27(34)24-15-18-14-19(38-3)9-10-23(18)39-24)26(33)28-20-7-6-11-30(16-22(20)32)40(36,37)25-8-4-5-12-31(25)35/h4-5,8-10,12,14-15,17,20-22,32H,6-7,11,13,16H2,1-3H3,(H,28,33)(H,29,34)/t20?,21?,22-/m0/s1
InChIKeyVIRZWLCOOQUMDY-HRTMPFAESA-N
XLogP1.55
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide (CID 54394089) is N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC(CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4cccc[n+]4[O-])C[C@@H]3O)cc2c1.
What is the InChIKey of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is VIRZWLCOOQUMDY-HRTMPFAESA-N. The full InChI is InChI=1S/C27H34N4O8S/c1-17(2)13-21(29-27(34)24-15-18-14-19(38-3)9-10-23(18)39-24)26(33)28-20-7-6-11-30(16-22(20)32)40(36,37)25-8-4-5-12-31(25)35/h4-5,8-10,12,14-15,17,20-22,32H,6-7,11,13,16H2,1-3H3,(H,28,33)(H,29,34)/t20?,21?,22-/m0/s1.
What are the key properties of N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide?
N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54394089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).